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NCID-ZINC01577141

 MMsINC code: MMs02235463
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C(O)C)C(O)C=O
InChI:   InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.85986  SlogP: -2.3512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160665  Sterimol/B1: 3.03195  Sterimol/B2: 3.33009  Sterimol/B3: 3.35967
  Sterimol/B4: 3.65528  Sterimol/L: 11.1478 
 
 Surface and Volume Properties
  Accessible surface: 339.412  Positive charged surface: 232.171  Negative charged surface: 107.241  Volume: 146
  Hydrophobic surface: 122.591  Hydrophilic surface: 216.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.